ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate

C27H31N3O3S — CID 70242111

IUPACethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESC=CCN1CCN(C(c2ccc(-c3nc(CC(=O)OCC)cs3)cc2)c2cccc(O)c2)CC1
InChIInChI=1S/C27H31N3O3S/c1-3-12-29-13-15-30(16-14-29)26(22-6-5-7-24(31)17-22)20-8-10-21(11-9-20)27-28-23(19-34-27)18-25(32)33-4-2/h3,5-11,17,19,26,31H,1,4,12-16,18H2,2H3
InChIKeyXPYNKFHNPOGDEK-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.51
Rot. Bonds9

About ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate (PubChem CID 70242111) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
PubChem CID70242111
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Nameethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate
SMILESC=CCN1CCN(C(c2ccc(-c3nc(CC(=O)OCC)cs3)cc2)c2cccc(O)c2)CC1
InChIInChI=1S/C27H31N3O3S/c1-3-12-29-13-15-30(16-14-29)26(22-6-5-7-24(31)17-22)20-8-10-21(11-9-20)27-28-23(19-34-27)18-25(32)33-4-2/h3,5-11,17,19,26,31H,1,4,12-16,18H2,2H3
InChIKeyXPYNKFHNPOGDEK-UHFFFAOYSA-N
XLogP4.51
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 107380235
ethyl 2-[2-(3,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
CID 78990286
ethyl 2-[2-(4-methylsulfanylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573514
ethyl 2-[2-[4-(dimethylamino)phenyl]-1,3-thiazol-4-yl]acetate
CID 78913066
ethyl 2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-thiazol-4-yl]acetate
CID 56640834
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
ethyl 2-[2-(4-methylthiophen-3-yl)-1,3-thiazol-4-yl]acetate
CID 80574122
cyanomethyl 2-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]acetate
CID 7804997
ethyl 2-[2-(2,3-dimethylphenyl)-1,3-thiazol-4-yl]acetate
CID 80573399
ethyl 2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 78908719
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-(4-prop-2-enylpiperazin-1-yl)methanone
CID 46067858
1-(4-benzhydrylpiperazin-1-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39080984

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate (CID 70242111) is ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate is C=CCN1CCN(C(c2ccc(-c3nc(CC(=O)OCC)cs3)cc2)c2cccc(O)c2)CC1.
What is the InChIKey of ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is XPYNKFHNPOGDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-3-12-29-13-15-30(16-14-29)26(22-6-5-7-24(31)17-22)20-8-10-21(11-9-20)27-28-23(19-34-27)18-25(32)33-4-2/h3,5-11,17,19,26,31H,1,4,12-16,18H2,2H3.
What are the key properties of ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 477.63 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[(3-hydroxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 70242111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).